NMR spectroscopy: quantum-chemical calculations

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Abstract

The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63

Original languageEnglish
Pages (from-to)634-647
Number of pages14
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume1
Issue number4
DOIs
Publication statusPublished - 2011

Keywords

  • SPIN COUPLING-CONSTANTS
  • DENSITY-FUNCTIONAL THEORY
  • NUCLEAR-MAGNETIC-RESONANCE
  • SCALAR J-COUPLINGS
  • BOND C-13-N-15 3-BOND
  • BASIS-SET DEPENDENCE
  • SOLID-STATE
  • SHIELDING CONSTANTS
  • DFT CALCULATIONS
  • SHIFT TENSORS

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